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DC FieldValueLanguage
cml.program.nameGaussianen
cml.program.version09en
cml.program.otherEM64L-G09RevD.01en
cml.methodRwB97XDen
cml.multiplicity1en
cml.spintypeRestricteden
cml.shelltypeCloseden
cml.charge0en
cml.energy.value-2026.91372226en
cml.energy.unitsEhen
cml.formula.genericC31H36AlN1O7en
cml.calculationtypeGeometry optimization Minimumen
cml.hassolventtrueen
cml.hasvibrationalfrequenciestrueen
cml.numberofjobs2en
cml.hasmolecularorbitalsfalseen
cml.formula.smilesCC1CC(C)C(O)C(C1)C[N-4]12CC3CC(C)CC(C)C3O[AlH2]1(OCC1COC(O)O1)OC1C(C)CC(C)CC1C2en
cml.formula.smilesCC1CC(C)C(O)C(C1)C[N-4]12CC3CC(C)CC(C)C3O[AlH2]1(OCC1COC(O)O1)OC1C(C)CC(C)CC1C2en
dc.contributor.authorGonzález Fabra, Joan-
dc.contributor.otherInstitute of Chemical Research of Cataloniaen
dc.date.accessioned2017-12-01T13:49:44Z-
dc.date.accessioned2019-05-04T08:57:23Z-
dc.date.available2018-12-11T08:34:09Z-
dc.date.available2019-05-04T08:57:23Z-
dc.date.created2017-12-01T14:49:42.788+01:00-
dc.date.issued2017-12-01T14:49:42.788+01:00-
dc.identifier.urihttps://www.iochem-bd.org//handle/10/708-
dc.descriptionPost-
dc.publisherInstitute of Chemical Research of Catalonia-
dc.relationOriginal title: Deciphering key intermediates in the transformation of carbon dioxide into heterocyclic products Journal: Nature Catalysis*
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-1-58-
dc.rightsCC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2017-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.subjectIR spectroscopy-
dc.subjectHomogeneous catalysis-
dc.subjectCyclic carbonates-
dc.subjectNMR spectroscopy-
dc.subjectEpoxy-alcohols-
dc.subjectAluminum-
dc.subjectCarbon dioxide fixation-
dc.subjectAlcohols-
dc.subjectReaction mechanisms-
dc.subjectGlycidol-
dc.title/Mechanisms/Alternative_Mechanisms/Chelate_EpOH/1Al_Oh/Post Post-
dc.typedataset-
dc.date.updated2017-12-01T13:49:44Z-
Appears in Collections:Deciphering key intermediates

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Manuscript title: Deciphering key intermediates in the transformation of carbon dioxide into heterocyclic products

Journal: Nature Catalysis



Please use this identifier to cite or link to this item: https://www.iochem-bd.org//handle/10/708

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